2024/01/01 by Dehhaghi, Yasaman, Kiakojouri, Ali, Frank, Irmgard +1
Engineering · Environmental Science · Materials Science · #540 #Car–Parrinello molecular dynamics #Graphene research and applications #Membrane Separation Technologies #Nanopore and Nanochannel Transport Studies #graphene nanopores #hexagonal boron nitride nanopores #partial ion dehydration #structure of water #water desalination
paper · doi:10.15488/20028
openalex publication_date 2024/01/01 · openalex created_date 2025/11/20 · openalex updated_date 2026/07/01
Nanoporous membranes promise energy-efficient water desalination. Hexagonal boron nitride (h-BN), like graphene, exhibits outstanding physical and chemical properties, making it a promising candidate for water treatment. We employed Car-Parrinello molecular dynamics simulations to establish an accurate modeling of Na+ and Cl− permeation through hydrogen passivated nanopores in graphene and h-BN membranes. We demonstrate that ion separation works well for the h-BN system by imposing a barrier of 0.13 eV and 0.24 eV for Na+ and Cl− permeation, respectively. In contrast, for permeation of the graphene nanopore, the Cl− ion faces a minimum of energy of 0.68 eV in the nanopore plane and is prone toward blockade of the nanopore, while the Na+ ion experiences a slight minimum of 0.03 eV. Overall, the desalination performance of h-BN nanopores surpasses that of their graphene counterparts.